摘要
本文利用第一性原理的广义梯度近似(GGA)对Co_mAg_n(m+n=13)团簇进行了研究,在几何优化计算的基础上,分析了Co_mAg_n(m+n=13)团簇的束缚能、能隙和磁性.结果表明:Co_mAg_n(m+n=13)团簇束缚能的二阶能量差分在m=6,8,10,12时出现峰值,说明Co6Ag7,Co8Ag5,Co10Ag3,Co12Ag1团簇相对稳定;能隙的研究说明Co6Ag7团簇较其他团簇有较高的化学稳定性;在Co_mAg_n(m+n=13)团簇中增加Co原子数目有助于磁性的增强.
In this paper,we used first principle method to study the geometry structures and properties of Co_mAg_n（ m ＋ n = 13） clusters. The binding energies,energy gaps and magnetic properties were analyzed after the calculation of geometry optimization. It is shown that the second order difference energy of Co_mAg_n（ m ＋ n = 13）clusters emerges peak at m = 6,8,10,12,explaining that the Co_6Ag_7,Co_8Ag_5,Co_（10）Ag_3 and Co_（12）Ag_1clusters are relatively stable. Meanwhile,Co）6Ag）7 cluster has higher chemical stability than other clusters by studying the energy gaps. Finally the magnetic properties of the Co_mAg_n（ m ＋ n = 13） clusters enhance with the increasing number of Co atoms.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2015年第6期993-997,共5页
Journal of Atomic and Molecular Physics
基金
永川区自然科学基金(Ycstc
2014nc4002)
重庆文理学院校级校级科研项目(Z2013KJ17)
